Information card for entry 1556223

Structure parameters

• Formula: C21 H20 B F2 N3 O
• Calculated formula: C21 H20 B F2 N3 O
• SMILES: c1(ccc2C(=c3ccc(C)[n]3[B](F)(F)n12)/C=C/c1ccc(cc1)NC(=O)C)C
• Title of publication: 8-Functionalization of alkyl-substituted-3,8-dimethyl BODIPYs by Knoevenagel condensation.
• Authors of publication: Palao, Eduardo; Agarrabeitia, Antonia R.; Bañuelos-Prieto, Jorge; Lopez, Teresa Arbeloa; Lopez-Arbeloa, Iñigo; Armesto, Diego; Ortiz, Maria J.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4454 - 4457
• a: 8.2072 ± 0.0015 Å
• b: 10.1894 ± 0.0018 Å
• c: 11.851 ± 0.002 Å
• α: 81.335 ± 0.015°
• β: 74.018 ± 0.016°
• γ: 72.15 ± 0.016°
• Cell volume: 904.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No